EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q9D238BJO7
EPA CompTox	DTXSID90239105

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q9D238BJO7

EPA CompTox

DTXSID90239105


InChI Key	WXABJFUNSDXVNH-HYVNUMGLSA-N
Smiles	CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)NCCc1ccccn1
InChI	InChI=1S/C18H28N2O/c1-13(2)16-8-7-14(3)12-17(16)18(21)20-11-9-15-6-4-5-10-19-15/h4-6,10,13-14,16-17H,7-9,11-12H2,1-3H3,(H,20,21)/t14-,16+,17-/m1/s1

InChI Key

WXABJFUNSDXVNH-HYVNUMGLSA-N

Smiles

CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)NCCc1ccccn1

InChI

InChI=1S/C18H28N2O/c1-13(2)16-8-7-14(3)12-17(16)18(21)20-11-9-15-6-4-5-10-19-15/h4-6,10,13-14,16-17H,7-9,11-12H2,1-3H3,(H,20,21)/t14-,16+,17-/m1/s1

Property Name	Value
Molecular Formula	C18H28N2O1
Molecular Weight	288.22
AlogP	4.29
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	45.48
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H28N2O1

Molecular Weight

288.22

AlogP

4.29

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

45.48

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	926913-58-8
NORMAN SUSDAT
FDA SRS	Q9D238BJO7
PubChem	25126651
ChemSpider	32700808.0

Resources

Reference

CAS NUMBER

926913-58-8

NORMAN SUSDAT

FDA SRS

Q9D238BJO7

PubChem

25126651

ChemSpider

32700808.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2-ISOPROPYL-5-METHYL-N-(2-(2-PYRIDYL)ETHYL)CYCLOHEXANECARBOXAMIDE, (1R,2S,5R)-

Structure

Physicochemical Descriptors

Cross References